LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
  orthogonal box = (-14.0138 -14.0278 -14.0189) to (14.0169 14.0177 14.0857)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
  5 = max # of 1-2 neighbors
  6 = max # of 1-3 neighbors
  10 = max # of 1-4 neighbors
  11 = max # of special neighbors

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
  250 = # of size 2 clusters
  250 = # of size 3 clusters
  250 = # of size 4 clusters
  0 = # of frozen angles

fix fLANG all langevin/drude ${vTEMP} 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 ${vTEMP_D} 20.0 260514 zero yes
fix fLANG all langevin/drude 300 100.0 200611 1 20.0 260514 zero yes
fix fNPH all nph iso ${vPRESS} ${vPRESS} 500.0
fix fNPH all nph iso 1 ${vPRESS} 500.0
fix fNPH all nph iso 1 1 500.0

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
  G vector (1/distance) = 0.379738
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.0289979
  estimated relative force accuracy = 8.73262e-05
  using double precision FFTs
  3d grid and FFT values/proc = 17908 7200
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.7 | 15.72 | 15.75 Mbytes
Step CPU TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Volume c_cTEMP[1] c_cTEMP[2] 
       0            0    13868.828    2013.3852    270.28772    11855.443     3145.896    51.880809 0.00019113234            0    8481.5109    514734.14   -514557.98    170210.19    22094.109    381.62759    10.134301 
      20   0.24885726    10977.523    5649.4234    758.40916    5328.0995    2062.3542    2228.2406    127.20787            0    1716.2655    514097.62   -514903.59    75540.788    22441.711    900.66455    425.71754 
      40   0.52037597     8971.222    5307.0197    712.44303    3664.2023    1468.3101     1727.552    263.87374            0    1220.3688    513944.03   -514959.93    46704.125    23047.094    909.55742    251.59686 
      60    0.7807281    7598.3479    4774.3053    640.92856    2824.0427    1194.6424    1771.6653    314.85756            0     553.7151    513952.94   -514963.78      37329.2    23513.994    850.78607    150.29302 
      80    1.1572349    6500.0058    4632.0732    621.83456    1867.9325    914.32396    1444.2432    317.24546            0    213.11185    513930.12   -514951.11    33256.762    23919.646    847.27963    94.966975 
     100    1.4178512     5591.472    4319.1968    579.83234    1272.2752    772.47756    1235.8385    306.35435            0   -56.189361    513990.32   -514976.52     21842.59    24315.598    802.33641     59.89227 
     120    1.6625795    4952.7621    3881.7096     521.1017    1071.0525    630.88446    1260.1912    299.84296            0   -147.16305     514014.9    -514987.6    17191.638    24657.729    728.78527    35.811873 
     140    1.8984792    4373.9331    3440.7548    461.90553     933.1783    670.28429    1238.1308    300.44834            0   -260.57044    513963.56   -514978.68     17252.83     24939.26    649.60264    23.329745 
     160    2.1378865     3923.229    3251.2581    436.46647    671.97091    632.15143    1144.4146    307.32283            0   -436.68046    514014.07   -514989.31    17845.825    25185.451    617.37678    13.751529 
     180    2.3720722    3558.1557    3060.4382    410.84977    497.71755    621.70998    1085.8204     297.1556            0   -495.34468    513968.54   -514980.16     9885.361    25415.428    582.93783    8.7536435 
     200    2.6049569    3228.4936    2864.4301    384.53659    364.06344    591.33636    1077.5366    257.50944            0   -521.78289    513950.34   -514990.87    5925.7217    25605.563    546.61818    5.8335105 
     220    2.8426785    2922.7424    2668.2075    358.19461     254.5349    552.38924    1045.2135    238.94168            0    -548.4004    513955.45   -514989.06    7136.0052    25761.984    509.82785    3.9098309 
     240    3.1155882    2721.0612    2574.2915    345.58681    146.76969    547.99652    1035.0606    226.51837            0   -609.21222    513928.45   -514982.05    6971.5001    25907.597    492.18737    3.0535008 
     260    3.3265111    2525.7518    2460.9077    330.36557    64.844061    536.78625    1022.3311    211.32544            0   -633.92783     513919.8   -514991.47    4534.5804    26040.845    470.74694    2.3688839 
     280    3.5478129     2338.039    2324.3983    312.03981    13.640708    519.09042    970.16233    197.76897            0   -621.27548    513937.32   -514989.43    2909.3322    26151.714    444.74626    1.9753672 
     300    3.7687361     2194.851    2189.0474    293.86956    5.8036062    530.74509    982.33557    190.99311            0   -652.24555    513946.83   -514992.86    4224.0345    26246.212    418.93917    1.6487718 
     320    3.9801922    2045.4487    2132.0617    286.21949   -86.613049    531.53518    935.90803    188.46605            0   -683.41226    513935.36   -514994.47     1710.734    26338.321    408.05555    1.5540687 
     340    4.1992741    1929.4058     2083.452    279.69387   -154.04619    509.02677    906.15126    186.62933            0   -668.19644    513908.44   -514996.09    2736.2098    26423.379    398.77795    1.4580758 
     360    4.4171088    1853.7062    1992.5995    267.49733   -138.89334    525.34864    891.90355    178.21101            0   -654.64078    513920.99   -515000.71    3816.7092     26502.12     381.4127    1.3381612 
     380    4.6217661    1760.9358    1947.0158    261.37793   -186.07997    516.89889    919.58404    172.53796            0    -676.7004    513879.46   -514997.86    2960.1316    26580.115     372.6985    1.2814406 
     400    4.8376818    1687.8988    1905.9227    255.86137    -218.0239    535.53769    922.01769    176.20545            0   -684.03744    513833.88   -515001.63    1297.7806    26648.895    364.81828    1.2874209 
     420    5.0580292    1605.7787    1889.0825    253.60065   -283.30381    517.08427    857.72563    180.14818            0   -663.15367    513826.27   -515001.38    2609.7387    26710.911    361.58795    1.2934789 
     440    5.2613502    1518.1412    1794.5719    240.91304   -276.43077    531.12246    893.04683     188.1283            0   -667.41934    513778.75   -515000.06    1448.9344    26771.955    343.49864    1.2323194 
     460     5.474973    1455.6369    1796.1847    241.12955   -340.54775    527.17043    846.65061    188.73693            0   -650.46422     513749.2   -515001.84    161.63078    26825.587    343.80003    1.2432983 
     480    5.6766918    1423.3951    1780.4686    239.01974   -357.07349    555.37302    861.62016    179.25213            0    -642.3686    513685.22   -514996.17    1728.4109    26870.018    340.77367    1.2753301 
     500    5.8963647    1414.5107    1792.5124    240.63656   -378.00171    562.06965     865.1732    172.51081            0   -638.43613    513657.38    -514996.7    2852.5688     26914.25    343.08652    1.2642269 
     520    6.1024427    1359.8646    1801.0839    241.78725   -441.21931    573.29268    804.68005    169.59419            0   -635.98014    513644.06   -514996.86    917.97283    26965.499    344.72952     1.264948 
     540    6.3182905     1320.129     1763.768    236.77776   -443.63898    564.54015    851.18104    169.65891            0   -632.69528    513601.13   -514997.45    393.78094    27008.775    337.59196    1.2311182 
     560    6.5340965    1288.8769    1741.0597    233.72927   -452.18283    588.80641     843.7906    164.29947            0   -639.61003    513594.25   -515003.72    2022.6586    27046.802    333.24957    1.2004945 
     580     6.738924    1250.8612    1701.7462    228.45162   -450.88502    575.95012    877.76059    153.10544            0   -632.21312    513575.06   -515000.54    319.43567     27087.59    325.68988     1.258461 
     600    6.9839265    1237.7875     1721.861    231.15193    -484.0735     586.2774    851.82884    147.45104            0   -635.34134     513566.1   -515000.39   -1495.8007    27125.397    329.56435    1.2147693 
     620    7.1886187    1255.6883    1741.6598    233.80983   -485.97147    593.81316    838.06474    152.61844            0   -618.48814    513546.09   -514998.07   -239.76675    27153.275    333.35756    1.2207133 
     640     7.403686     1231.453    1734.6085    232.86323   -503.15553    592.94732    847.14537    157.31902            0   -622.72191    513517.06    -514994.9     1262.739    27174.105    331.96914    1.3100227 
     660    7.6087363    1205.9453    1720.7921    231.00844   -514.84686    605.97637    844.61854    156.72343            0   -608.38182     513480.7   -514994.48    541.26917    27199.495    329.34901    1.2412012 
     680    7.8241618      1168.82    1693.3809    227.32862    -524.5609    610.91696    859.82389     152.3176            0   -616.40743    513464.95   -514996.17   -529.37821    27221.433    324.05587    1.3283313 
     700    8.0318077    1139.7968    1686.9214    226.46146   -547.12461    600.49589    835.94756    154.05863            0    -606.7429    513467.63   -514998.52    679.06473    27236.703    322.81056    1.3423643 
     720    8.2363923    1092.9537    1676.7232    225.09239   -583.76953    599.79941    810.70949    154.32485            0   -586.40642    513433.08   -514995.27   -585.69662    27255.925    320.84689    1.3625931 
     740    8.4505181    1128.5561     1686.198    226.36434   -557.64189    608.39888    814.40376    148.31341            0   -576.35219    513440.47   -514992.87    1244.5446    27274.826    322.70284    1.2739521 
     760    8.6553326    1117.7278    1739.2464    233.48585   -621.51863     612.4462    767.55338     143.8046            0   -557.71655    513408.23   -514995.84    1093.5729    27295.505    332.85864    1.3081834 
     780    8.8741109    1106.8963    1694.5955    227.49166   -587.69917    621.94129    814.60472    148.54444            0    -544.5269    513368.24    -514996.5     1020.894    27319.829    324.31438    1.2670368 
     800    9.0792463    1119.8416    1718.8899    230.75307   -599.04828    615.79521    822.09893    150.20192            0   -544.21016    513354.51   -514997.44   -145.29684    27346.503    328.96744      1.27833 
     820    9.2923503    1100.7099    1661.8207     223.0918   -561.11086    634.74953    843.11877    146.78045            0   -554.19608    513367.17   -514998.73     1869.737    27372.705    318.03624    1.2563109 
     840    9.4957469    1050.0874    1692.7796    227.24789   -642.69222    601.30056    816.98683    139.43809            0   -553.50651    513352.19    -514999.1    1348.2664    27400.511    323.96534    1.2729707 
     860    9.7094629    1042.7553    1659.2043    222.74056   -616.44901    621.75625    821.47309    138.21191            0   -555.05691    513354.19   -514997.03    -727.5674    27429.255    317.50236    1.3339135 
     880    9.9195423    1033.8676    1659.2249    222.74333   -625.35739    603.51906    847.42057    149.36712            0   -565.95565    513337.79    -514997.5   -313.44149    27451.297    317.53888    1.2570577 
     900    10.142613    1033.7624    1637.6339    219.84483   -603.87149    622.06547    811.88787    155.52952            0   -542.52312    513343.54   -514994.37    1047.3137     27471.84    313.40683    1.2403795 
     920    10.345829    1008.6446    1641.2497    220.33024   -632.60508    603.07732    856.65655    154.41458            0   -548.68151    513295.17   -514993.24    103.24221    27494.927     314.0879    1.2685922 
     940    10.547752    1014.9632    1643.6054    220.64648   -628.64224    651.79962    816.08408    149.02041            0   -527.85081    513276.54   -514994.23   -364.67163    27515.823    314.56245    1.2150283 
     960    10.760628    1032.4206    1694.3296    227.45598   -661.90901    631.32636    826.29861    143.25116            0   -525.82257    513258.93   -514995.89    1416.1446     27534.39    324.25519    1.2878583 
     980     10.96867     997.2143     1637.471    219.82297   -640.25673    649.17389    840.91105    145.10691            0   -527.22384    513248.84   -514997.07    1027.4324    27556.624    313.33467    1.3359011 
    1000    11.181152    980.70328    1679.6252    225.48198   -698.92196    616.29851    808.49173    143.96963            0     -518.492    513246.09   -514995.28    328.95214    27580.508    321.45785      1.23763 
    1020    11.385127    964.62633    1655.3416    222.22201   -690.71527    637.09502    844.75137    135.25445            0   -525.02956    513212.27   -514995.06    80.148272    27602.021    316.79063    1.2656102 
    1040    11.594135    956.01316    1683.0451    225.94108   -727.03194    631.81212    818.33077     128.9891            0   -520.68359    513210.27   -514995.75    470.78306    27620.292    322.12502    1.2135338 
    1060    11.787688    933.22039    1693.9231     227.4014   -760.70274    646.39135    803.29817    130.04881            0   -528.24124    513182.71   -514994.91     239.4629    27638.164    324.20286    1.2314242 
    1080    12.019302    924.08701    1655.3855     222.2279   -731.29849    657.61421    824.59227    129.04796            0   -511.96678    513168.73   -514999.31    303.67371    27653.716    316.81728     1.223067 
    1100    12.213108    898.91261    1623.3761    217.93078   -724.46344    664.01917     828.5969    133.99752            0    -516.0614    513164.69   -514999.71   -222.62542    27666.941    310.68427    1.2153994 
    1120     12.41604    853.75082    1604.1305    215.34715   -750.37966    641.42123     819.9451    135.53827            0   -522.84677    513174.17   -514998.61   -712.60931    27680.156    306.99082    1.2247886 
    1140    12.609285    856.11685    1597.8188    214.49984   -741.70197    667.36627    802.82977     138.4139            0   -519.32453    513168.41    -514999.4   -102.39627    27691.615    305.78084     1.224836 
    1160    12.804644    841.06502    1588.8444    213.29507    -747.7794    639.48731    820.18846    145.23411            0   -514.61341    513163.68   -515001.76    -1183.509    27699.206    304.05355    1.2408942 
    1180    13.054664    860.51613    1621.2063     217.6395   -760.69016    641.94901    812.05607    135.63519            0   -518.65348    513173.02    -515004.7    281.47746     27701.81    310.24087    1.2817118 
    1200    13.250304    837.02718    1605.8013    215.57145   -768.77412    647.08878    819.62137    134.70383            0   -535.25329    513169.92   -515004.85   -741.61789    27704.108    307.27044    1.3202509 
    1220    13.454972    847.88424    1630.4606    218.88185   -782.57635    632.73877    814.55949    134.45986            0   -543.58866    513187.28   -515008.03    301.16905    27705.337    312.02884    1.2480776 
    1240    13.650697     847.8463    1613.1526    216.55833    -765.3063    657.26308    817.09263    131.44411            0   -533.77746    513168.85   -515006.17    -1738.246    27705.837    308.69599    1.2825009 
    1260    13.848417    864.10938    1604.3359    215.37473   -740.22655    654.64386    830.80471    136.50167            0   -518.80899    513162.82   -515006.19   -457.58037    27701.516    306.99469    1.3056189 
    1280    14.058141    892.58539     1622.354    217.79358   -729.76865    654.56025    853.72132    146.37045            0   -502.50853    513124.64   -515006.56    1617.9621    27698.218    310.47185    1.2538957 
    1300     14.25655    910.15714    1649.6144    221.45317    -739.4573    669.55948    824.60696    152.88156            0   -495.91044    513118.29   -515008.89   -947.37179    27701.819    315.68715    1.2786016 
    1320    14.462712    881.86464    1653.5515    221.98169   -771.68682    667.15825    811.67934    146.31009            0   -501.83979    513113.06   -515008.06   -836.07194    27703.296    316.44487    1.2716419 
    1340     14.66221    870.89257    1685.0409    226.20901   -814.14836    639.83879     820.7611    137.05399            0   -502.59799    513100.73   -515009.93    1322.9199    27705.806    322.51431    1.1950205 
    1360    14.876581    853.37228    1650.3504    221.55197   -796.97814    646.59807    828.89771    128.53685            0   -518.68585    513127.01   -515009.33   -685.77178     27711.07    315.84173    1.2552323 
    1380     15.07645    846.05537    1652.3957    221.82654   -806.34037    655.80177    845.42057    123.99858            0   -508.17399    513084.95   -515008.34   -1611.4393    27715.739    316.20591    1.3081133 
    1400    15.290876    845.61911    1643.3419     220.6111   -797.72277     681.7704    794.40988    122.51167            0   -491.96431     513103.8   -515008.25    1340.3832    27715.764    314.49703     1.249787 
    1420    15.489104    803.39863    1630.1296    218.83742   -826.73099    671.35628    807.63619    122.01003            0   -484.93762    513065.22   -515008.01    1599.9415     27715.83    311.97673    1.2205741 
    1440    15.695448    798.11794    1586.2583    212.94789   -788.14035     691.5246    832.65594    120.76201            0   -465.82995    513043.17   -515010.42    693.27083    27722.616    303.53977    1.2829192 
    1460     15.91282    786.25408    1614.9027    216.79327   -828.64859    657.62541    813.69119    123.75957            0    -476.8708    513064.69   -515011.54    411.32225     27731.39    309.03286    1.2785029 
    1480     16.12012    763.25782    1608.2178    215.89585   -844.95995    668.25992     798.0135    125.60791            0    -501.0795    513074.18   -515009.94    -210.6788    27739.429    307.75344    1.2722038 
    1500     16.31711     742.2781    1642.6489    220.51807    -900.3708    642.57755    747.85628     128.7751            0   -506.59888    513093.85   -515006.83    657.03263    27745.692    314.34071    1.3056262 
    1520    16.523088     729.1993    1560.7352    209.52153   -831.53586     684.2385     779.3475    135.75119            0   -498.45899    513072.79   -515005.21    64.426284    27753.859    298.64905     1.276366 
    1540    16.719949    744.18971    1581.6321    212.32685   -837.44244    684.68705    806.72314    139.08406            0   -507.07664    513045.21   -515006.07    -1592.594    27760.726    302.65236    1.2826649 
    1560    16.955894    732.25034    1589.2114    213.34434   -856.96111    671.90468     790.0602    135.77523            0   -516.63197     513069.7   -515007.77   -483.90212    27760.814    304.08818     1.324249 
    1580    17.152081    767.01867    1612.3153    216.44593   -845.29663     682.6108    787.28261     132.5621            0   -507.32097    513069.61   -515010.04    -555.1036    27759.537    308.50615    1.3501402 
    1600    17.357651    765.40129    1608.2406    215.89892    -842.8393    685.49537    792.49876    133.14916            0   -503.66586    513056.44   -515006.76    205.34219    27753.467    307.76245    1.2628065 
    1620     17.55409    772.17408    1631.4594    219.01594   -859.28536    668.94991    789.22477     139.7312            0   -488.80931    513038.28   -515006.66    869.15057    27745.263    312.19213     1.312809 
    1640    17.750204    790.00313    1585.8898    212.89842   -795.88666      698.581    834.90324    141.30234            0    -480.2032    513014.32   -515004.79    425.63098    27741.564    303.48802    1.2388328 
    1660      17.9655    747.54165    1583.9657    212.64013    -836.4241    681.84949    818.22116    144.32659            0    -480.9488       513005   -515004.87    393.07342    27741.508    303.09446    1.2953283 
    1680    18.160659    733.30069    1561.2237    209.58711   -827.92298    700.21145    825.04894    140.46392            0   -471.32136    512986.07    -515008.4    358.86819    27742.435    298.74386    1.2734665 
    1700    18.356133    711.44468    1578.4996    211.90632   -867.05487    695.93174    805.45219    136.97231            0   -472.62368    512976.67   -515009.46     536.5943    27744.152    302.06506    1.2553362 
    1720    18.560144    721.96636     1575.331    211.48095   -853.36463    702.17681    830.22534    135.88637            0   -477.83518    512966.99   -515010.81   -645.91282    27748.165    301.45254    1.2652763 
    1740    18.756074    711.63956    1586.0957    212.92606   -874.45612     689.4748    798.79974    136.08847            0   -473.58719    512984.43   -515009.66   -1624.8445    27748.356    303.52048    1.2551975 
    1760    18.958437    724.24881     1594.573     214.0641   -870.32418    693.92297    821.07919    134.86949            0     -499.044    512991.53   -515012.68   -67.704697    27743.489    305.14895    1.2473787 
    1780    19.161341    715.10685    1646.5039    221.03559   -931.39709    696.96446     758.9442    137.66678            0   -506.22154    512995.87   -515014.62   -40.253747     27743.38    315.10841    1.2414332 
    1800    19.355029    729.61134    1620.3158    217.51995   -890.70444    705.93766    795.61246    140.68696            0   -489.30347    512967.54   -515011.18   -766.11724    27742.605     310.0618    1.2972844 
    1820     19.55902    729.31305    1608.8589    215.98192   -879.54588    679.10327    811.20714     148.4305            0     -487.995    512981.33   -515011.62   -171.78807    27733.221    307.90957    1.1975335 
    1840    19.753109    755.00585    1604.0683    215.33881   -849.06248     704.5529    836.72831    145.47772            0   -486.71807    512964.36   -515013.46    214.63499    27724.953    306.97134    1.2429474 
    1860    19.967638      750.425    1611.9697    216.39953   -861.54467    681.08979    817.41958    140.85922            0   -481.23461    512994.18   -515013.86    458.39691    27723.378     308.4884    1.2369562 
    1880    20.162438    731.26375    1599.4322    214.71642   -868.16842    699.34308    809.01864    139.89206            0   -501.58244    512999.06    -515013.9   -1549.9632    27725.425    306.09592     1.211311 
    1900    20.356956    708.62541    1610.6874    216.22739   -902.06199    683.06943    810.51769    134.55613            0   -508.02851    512990.33    -515012.5    675.39868    27720.583    308.23181    1.2620963 
    1920    20.560648    703.81181    1586.8847    213.03199    -883.0729    690.93049    825.78591    131.84894            0   -498.42445    512977.68    -515010.9    367.15667    27713.888    303.69961    1.1917227 
    1940    20.754765    701.93422    1590.5107    213.51875   -888.57645    687.55932    818.62417    128.12087            0   -485.00453    512971.02    -515008.9    1457.2723    27711.175     304.3668    1.2586653 
    1960    20.966151    702.58467    1615.2174    216.83553   -912.63277      695.227    811.79161    131.25635            0   -468.08028    512925.61   -515008.44    812.93978    27708.617    309.10899    1.2402714 
    1980    21.169778    704.12312    1614.6957    216.76549    -910.5726    710.51045    811.95687    140.34792            0   -452.87904    512887.51   -515008.02   -604.37886    27705.003    309.00871     1.242271 
    2000    21.363046    700.52702    1604.4991    215.39664    -903.9721    726.08016    810.67383    139.90807            0   -443.00664    512870.59   -515008.22    148.09738     27699.21    307.02152    1.3180547 
Loop time of 21.3631 on 4 procs for 2000 steps with 3000 atoms

Performance: 4.044 ns/day, 5.934 hours/ns, 93.619 timesteps/s
97.5% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.835     | 11.289     | 12.258     |  17.2 | 52.85
Bond    | 0.4537     | 0.48285    | 0.50792    |   3.1 |  2.26
Kspace  | 4.2572     | 5.2354     | 5.6853     |  25.4 | 24.51
Neigh   | 0.54701    | 0.5472     | 0.54747    |   0.0 |  2.56
Comm    | 0.60596    | 0.64067    | 0.67884    |   3.8 |  3.00
Output  | 0.0058618  | 0.0073152  | 0.011671   |   2.9 |  0.03
Modify  | 2.769      | 2.9549     | 3.1306     |   8.9 | 13.83
Other   |            | 0.2055     |            |       |  0.96

Nlocal:    750 ave 757 max 742 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost:    5838 ave 5894 max 5784 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs:    175398 ave 186533 max 165750 min
Histogram: 1 0 1 0 0 0 1 0 0 1

Total # of neighbors = 701594
Ave neighs/atom = 233.865
Ave special neighs/atom = 10.5
Neighbor list builds = 53
Dangerous builds = 0
Total wall time: 0:00:21
